Mostaani, E. and Drummond, N. D. and Fal'ko, V. I. (2015) Quantum Monte Carlo calculation of the binding energy of bilayer graphene. Physical review letters, 115 (11). p. 115501. ISSN 1079-7114
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Abstract
We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of bilayer graphene. We find the binding energies of the AA- and AB-stacked structures at the equilibrium separation to be 11.5(9) and 17.7(9) meV/atom, respectively. The out-of-plane zone-center optical phonon frequency predicted by our binding-energy curve is consistent with available experimental results. As well as assisting the modeling of interactions between graphene layers, our results will facilitate the development of van der Waals exchange-correlation functionals for density functional theory calculations.